5-chloro-3-[3-(3-ethylphenoxy)azetidine-1-carbonyl]-4,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 778996
• 分子式: C19H21ClN2O3
• 平均质量: 360.83464
• 单一同位素质量: 360.12407022
• SMILES: c1(c(c(c([nH]c1=O)C)Cl)C)C(=O)N1CC(C1)Oc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)OC1CN(C1)C(=O)c1c(=O)[nH]c(c(c1C)Cl)C
• InChI: InChI=1S/C19H21ClN2O3/c1-4-13-6-5-7-14(8-13)25-15-9-22(10-15)19(24)16-11(2)17(20)12(3)21-18(16)23/h5-8,15H,4,9-10H2,1-3H3,(H,21,23)
• InChIKey: ZQGYULHQSMURLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-3-[3-(3-ethylphenoxy)azetidine-1-carbonyl]-4,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-chloro-3-[3-(3-ethylphenoxy)azetidine-1-carbonyl]-4,6-dimethyl-1H-pyridin-2-one
• 别名: 5-chloro-3-{[3-(3-ethylphenoxy)azetidin-1-yl]carbonyl}-4,6-dimethylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.671954
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6888006
• LogD (pH = 7.4): 2.6867757
• Log P: 2.6888268
• 摩尔折射率: 98.4481 cm^3
• 极化性: 37.200596 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.68
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 4